Manipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.

🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.

Sample codes for the book of 《原子尺度模拟入门：理论与程序》

Official Repository for the Uni-Mol Series Methods

code for the paper "DiGress: Discrete Denoising diffusion for graph generation"

A deep learning package for many-body potential energy representation and molecular dynamics

Code and documentation to train Stanford's Alpaca models, and generate the data.

FastAPI framework, high performance, easy to learn, fast to code, ready for production

This repo is for demonstration purposes only.

A library that can print Python objects in human readable format

The Rogue Access Point Framework

End to end scripts for LAMMPS simulating cascade and defect extraction.

LAMMPS tutorials for Beginners

This repository has been merged into dpdata

This is Kaggle project for the house price prediction

Implementation of Efficient Off-policy Meta-learning via Probabilistic Context Variables (PEARL)

图说设计模式

图神经网络求解PDE

大麦网抢票脚本